3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione

C15H22O3 — CID 20674133

IUPAC3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione
SMILESCCC1(C)C2CCC(C2)C1C1C(=O)OC(=O)C1C
InChIInChI=1S/C15H22O3/c1-4-15(3)10-6-5-9(7-10)12(15)11-8(2)13(16)18-14(11)17/h8-12H,4-7H2,1-3H3
InChIKeyBGMLUMKWOVNMOI-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.78
Rot. Bonds2

About 3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione

3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione (PubChem CID 20674133) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione
PubChem CID20674133
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione
SMILESCCC1(C)C2CCC(C2)C1C1C(=O)OC(=O)C1C
InChIInChI=1S/C15H22O3/c1-4-15(3)10-6-5-9(7-10)12(15)11-8(2)13(16)18-14(11)17/h8-12H,4-7H2,1-3H3
InChIKeyBGMLUMKWOVNMOI-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-norbornanecarboxylate
CID 261531
Bicyclo(2.2.1)heptane-2-carboxylic acid, 3,3-dimethyl-
CID 99843
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester
CID 14833045
Bicyclo[2.2.1]heptane-2-carboxylic acid, 3,3-dimethyl-, methyl ester
CID 103659
Ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate
CID 157342
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4alpha,7alpha,7aalpha)-
CID 157343
cis-3,6-Endomethylene tetrahydrophthalic anhydride
CID 10931793
Hexahydro-3,6-methanophthalic anhydride
CID 96196
Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 575405
2-Methylbicyclo[2.2.1]heptane-2-carboxylic acid methyl ester
CID 524298
Methyl 6-oxobicyclo(2.2.1)heptane-2-carboxylate
CID 12268689
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione?
The IUPAC name of 3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione (CID 20674133) is 3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione is CCC1(C)C2CCC(C2)C1C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione?
The InChIKey is BGMLUMKWOVNMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-15(3)10-6-5-9(7-10)12(15)11-8(2)13(16)18-14(11)17/h8-12H,4-7H2,1-3H3.
What are the key properties of 3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione?
3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione has a molecular weight of 250.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione is sourced from PubChem (CID 20674133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).